N-[5-hydroxy-7a-[3-(2-methoxyethylamino)-3-oxopropyl]-3,3,5-trimethyl-1,2,3a,4,6,7-hexahydroinden-1-yl]-4-(trifluoromethyl)benzamide

C26H37F3N2O4 — CID 74443548

IUPACN-[5-hydroxy-7a-[3-(2-methoxyethylamino)-3-oxopropyl]-3,3,5-trimethyl-1,2,3a,4,6,7-hexahydroinden-1-yl]-4-(trifluoromethyl)benzamide
SMILESCOCCNC(=O)CCC12CCC(C)(O)CC1C(C)(C)CC2NC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H37F3N2O4/c1-23(2)16-20(31-22(33)17-5-7-18(8-6-17)26(27,28)29)25(10-9-21(32)30-13-14-35-4)12-11-24(3,34)15-19(23)25/h5-8,19-20,34H,9-16H2,1-4H3,(H,30,32)(H,31,33)
InChIKeyYEOJQFBQPYQTDK-UHFFFAOYSA-N
MW498.59 g/mol
LogP4.31
Rot. Bonds8

About N-[5-hydroxy-7a-[3-(2-methoxyethylamino)-3-oxopropyl]-3,3,5-trimethyl-1,2,3a,4,6,7-hexahydroinden-1-yl]-4-(trifluoromethyl)benzamide

N-[5-hydroxy-7a-[3-(2-methoxyethylamino)-3-oxopropyl]-3,3,5-trimethyl-1,2,3a,4,6,7-hexahydroinden-1-yl]-4-(trifluoromethyl)benzamide (PubChem CID 74443548) has the molecular formula C26H37F3N2O4 and a molecular weight of 498.59 g/mol. Its IUPAC name is N-[5-hydroxy-7a-[3-(2-methoxyethylamino)-3-oxopropyl]-3,3,5-trimethyl-1,2,3a,4,6,7-hexahydroinden-1-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-hydroxy-7a-[3-(2-methoxyethylamino)-3-oxopropyl]-3,3,5-trimethyl-1,2,3a,4,6,7-hexahydroinden-1-yl]-4-(trifluoromethyl)benzamide
PubChem CID74443548
Molecular FormulaC26H37F3N2O4
Molecular Weight498.59 g/mol
Exact Mass498.27
IUPAC NameN-[5-hydroxy-7a-[3-(2-methoxyethylamino)-3-oxopropyl]-3,3,5-trimethyl-1,2,3a,4,6,7-hexahydroinden-1-yl]-4-(trifluoromethyl)benzamide
SMILESCOCCNC(=O)CCC12CCC(C)(O)CC1C(C)(C)CC2NC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H37F3N2O4/c1-23(2)16-20(31-22(33)17-5-7-18(8-6-17)26(27,28)29)25(10-9-21(32)30-13-14-35-4)12-11-24(3,34)15-19(23)25/h5-8,19-20,34H,9-16H2,1-4H3,(H,30,32)(H,31,33)
InChIKeyYEOJQFBQPYQTDK-UHFFFAOYSA-N
XLogP4.31
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[5-hydroxy-7a-[3-(2-methoxyethylamino)-3-oxopropyl]-3,3,5-trimethyl-1,2,3a,4,6,7-hexahydroinden-1-yl]-4-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-hydroxy-7a-[3-(2-methoxyethylamino)-3-oxopropyl]-3,3,5-trimethyl-1,2,3a,4,6,7-hexahydroinden-1-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-hydroxy-7a-[3-(2-methoxyethylamino)-3-oxopropyl]-3,3,5-trimethyl-1,2,3a,4,6,7-hexahydroinden-1-yl]-4-(trifluoromethyl)benzamide (CID 74443548) is N-[5-hydroxy-7a-[3-(2-methoxyethylamino)-3-oxopropyl]-3,3,5-trimethyl-1,2,3a,4,6,7-hexahydroinden-1-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-hydroxy-7a-[3-(2-methoxyethylamino)-3-oxopropyl]-3,3,5-trimethyl-1,2,3a,4,6,7-hexahydroinden-1-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-hydroxy-7a-[3-(2-methoxyethylamino)-3-oxopropyl]-3,3,5-trimethyl-1,2,3a,4,6,7-hexahydroinden-1-yl]-4-(trifluoromethyl)benzamide is COCCNC(=O)CCC12CCC(C)(O)CC1C(C)(C)CC2NC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[5-hydroxy-7a-[3-(2-methoxyethylamino)-3-oxopropyl]-3,3,5-trimethyl-1,2,3a,4,6,7-hexahydroinden-1-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is YEOJQFBQPYQTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37F3N2O4/c1-23(2)16-20(31-22(33)17-5-7-18(8-6-17)26(27,28)29)25(10-9-21(32)30-13-14-35-4)12-11-24(3,34)15-19(23)25/h5-8,19-20,34H,9-16H2,1-4H3,(H,30,32)(H,31,33).
What are the key properties of N-[5-hydroxy-7a-[3-(2-methoxyethylamino)-3-oxopropyl]-3,3,5-trimethyl-1,2,3a,4,6,7-hexahydroinden-1-yl]-4-(trifluoromethyl)benzamide?
N-[5-hydroxy-7a-[3-(2-methoxyethylamino)-3-oxopropyl]-3,3,5-trimethyl-1,2,3a,4,6,7-hexahydroinden-1-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 498.59 g/mol, XLogP of 4.31, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-hydroxy-7a-[3-(2-methoxyethylamino)-3-oxopropyl]-3,3,5-trimethyl-1,2,3a,4,6,7-hexahydroinden-1-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 74443548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).